heptadeca-8,10,12-trien-4,6-diyne-1,14-diol

C17H22O2 — CID 10463

IUPACheptadeca-8,10,12-trien-4,6-diyne-1,14-diol
SMILESCCCC(O)C=CC=CC=CC#CC#CCCCO
InChIInChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3
InChIKeyFQVNSJQTSOVRKZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.60
Rot. Bonds7

About heptadeca-8,10,12-trien-4,6-diyne-1,14-diol

heptadeca-8,10,12-trien-4,6-diyne-1,14-diol (PubChem CID 10463) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is heptadeca-8,10,12-trien-4,6-diyne-1,14-diol.

Molecular Properties

Compound Nameheptadeca-8,10,12-trien-4,6-diyne-1,14-diol
PubChem CID10463
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nameheptadeca-8,10,12-trien-4,6-diyne-1,14-diol
SMILESCCCC(O)C=CC=CC=CC#CC#CCCCO
InChIInChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3
InChIKeyFQVNSJQTSOVRKZ-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Falcarindiol
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Oenanthotoxin
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Bupleurotoxin
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Dihydrooenanthotoxin
CID 44138864
1,9-Heptadecadiene-4,6-diyne-3,8-diol
CID 6436239
Heptadeca-1,9-diene-4,6-diyne-3,8-diol
CID 5317309
Virol B
CID 10753985
Virol A
CID 11108083
Npc177874
CID 5807986
Oplopandiol
CID 6474833
Cicudiol
CID 44359698

Frequently Asked Questions

What is the IUPAC name of heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
The IUPAC name of heptadeca-8,10,12-trien-4,6-diyne-1,14-diol (CID 10463) is heptadeca-8,10,12-trien-4,6-diyne-1,14-diol.
What is the SMILES notation for heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
The canonical SMILES for heptadeca-8,10,12-trien-4,6-diyne-1,14-diol is CCCC(O)C=CC=CC=CC#CC#CCCCO.
What is the InChIKey of heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
The InChIKey is FQVNSJQTSOVRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3.
What are the key properties of heptadeca-8,10,12-trien-4,6-diyne-1,14-diol?
heptadeca-8,10,12-trien-4,6-diyne-1,14-diol has a molecular weight of 258.36 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptadeca-8,10,12-trien-4,6-diyne-1,14-diol is sourced from PubChem (CID 10463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).